中国化学工程学报 ›› 2021, Vol. 29 ›› Issue (3): 206-226.DOI: 10.1016/j.cjche.2020.11.036
• Special Issue on Frontiers of Chemical Engineering Thermodynamics • 上一篇 下一篇
Zhiyong Xu1, Zhongjin He2, Xuebo Quan1, Delin Sun3, Zhaohong Miao1, Hai Yu1, Shengjiang Yang1, Zheng Chen1, Jinxiang Zeng1, Jian Zhou1
收稿日期:2020-09-13
修回日期:2020-11-17
出版日期:2021-03-28
发布日期:2021-05-13
通讯作者:
Jian Zhou
基金资助:Zhiyong Xu1, Zhongjin He2, Xuebo Quan1, Delin Sun3, Zhaohong Miao1, Hai Yu1, Shengjiang Yang1, Zheng Chen1, Jinxiang Zeng1, Jian Zhou1
Received:2020-09-13
Revised:2020-11-17
Online:2021-03-28
Published:2021-05-13
Contact:
Jian Zhou
Supported by:摘要： Molecular simulation plays an increasingly important role in studying the properties of complex fluid systems containing charges, such as ions, piezoelectric materials, ionic liquids, ionic surfactants, polyelectrolytes, zwitterionic materials, nucleic acids, proteins, biomembranes and etc., where the electrostatic interactions are of special significance. Several methods have been available for treating the electrostatic interactions in explicit and implicit solvent models. Accurate and efficient treatment of such interactions has therefore always been one of the most challenging issues in classical molecular dynamics simulations due to their inhomogeneity and long-range characteristics. Currently, two major challenges remain in the application field of electrostatic interactions in molecular simulations; (i) improving the representation of electrostatic interactions while reducing the computational costs in molecular simulations; (ii) revealing the role of electrostatic interactions in regulating the specific properties of complex fluids. In this review, the calculation methods of electrostatic interactions, including basic principles, applicable conditions, advantages and disadvantages are summarized and compared. Subsequently, the specific role of electrostatic interactions in governing the properties and behaviors of different complex fluids is emphasized and explained. Finally, challenges and perspective on the computational study of charged systems are given.
Zhiyong Xu, Zhongjin He, Xuebo Quan, Delin Sun, Zhaohong Miao, Hai Yu, Shengjiang Yang, Zheng Chen, Jinxiang Zeng, Jian Zhou. Molecular simulations of charged complex fluids: A review[J]. 中国化学工程学报, 2021, 29(3): 206-226.
Zhiyong Xu, Zhongjin He, Xuebo Quan, Delin Sun, Zhaohong Miao, Hai Yu, Shengjiang Yang, Zheng Chen, Jinxiang Zeng, Jian Zhou. Molecular simulations of charged complex fluids: A review[J]. Chinese Journal of Chemical Engineering, 2021, 29(3): 206-226.
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